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Reference type: Book Chapter
Authors: Henthorn DB, Peppas NA
Publication date: 2004
Chapter title: Molecular simulations of recognitive polymer networks prepared by biomimetic configurational imprinting as responsive biomaterials.
Chapter number: 2
Page numbers: 7-15.
DOI: 10.1557/PROC-787-G2.1 Alternative URL: http://www.mrs.org/s_mrs/bin.asp?CID=2622&DID=60575&DOC=FILE.PDF

Book title: Molecularly Imprinted Materials-2003
Editors: Kofinas P, Sellergren B, Roberts MJ
Publisher: Materials Research Society
City: Warrendale
Series title: MRS Symposium Proceedings
Volume number: 787

Abstract: Proteins, enzymes, and antibodies have the ability to discern specific molecules out of a whole host of species and selectively bind them with remarkable affinity. A route that would enable the creation of synthetic polymers with this binding ability would be a great advance with subsequent applications in chemical sensors, single-molecule separations, and even artificial enzymes. In this work we study the molecular imprinting process whereby a controlled nanostructure consisting of distinct binding sites is created in a polymer network through a templating procedure. Simulations were done to better understand the underlying network structure that gives rise to the increased uptake. An all-atom molecular dynamics simulation was coupled with a kinetic gelation approach to study network formation in the presence of a template. The monomers used were first studied with density-functional theory in order to parameterize a force field for various methacrylates. Simulation results showed three key functional group interactions that lead to successful imprinting and subsequent rebinding


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